N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C14H26F3IN4 — CID 109376078

IUPACN'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/C=C/CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H25F3N4.HI/c1-4-5-6-7-19-13(18-3)21-10-8-20(9-11-21)12(2)14(15,16)17;/h4-5,12H,6-11H2,1-3H3,(H,18,19);1H/b5-4+;
InChIKeyACJZXWZHQWBLHQ-FXRZFVDSSA-N
MW434.29 g/mol
LogP2.71
Rot. Bonds4

About N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376078) has the molecular formula C14H26F3IN4 and a molecular weight of 434.29 g/mol. Its IUPAC name is N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376078
Molecular FormulaC14H26F3IN4
Molecular Weight434.29 g/mol
Exact Mass434.12
IUPAC NameN'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/C=C/CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H25F3N4.HI/c1-4-5-6-7-19-13(18-3)21-10-8-20(9-11-21)12(2)14(15,16)17;/h4-5,12H,6-11H2,1-3H3,(H,18,19);1H/b5-4+;
InChIKeyACJZXWZHQWBLHQ-FXRZFVDSSA-N
XLogP2.71
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376078) is N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/C=C/CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ACJZXWZHQWBLHQ-FXRZFVDSSA-N. The full InChI is InChI=1S/C14H25F3N4.HI/c1-4-5-6-7-19-13(18-3)21-10-8-20(9-11-21)12(2)14(15,16)17;/h4-5,12H,6-11H2,1-3H3,(H,18,19);1H/b5-4+;.
What are the key properties of N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 434.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).